exercises:2018_ethz_mmm:adsorption_2018
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revisionLast revisionBoth sides next revision | ||
exercises:2018_ethz_mmm:adsorption_2018 [2018/04/13 08:52] – dpasserone | exercises:2018_ethz_mmm:adsorption_2018 [2018/05/28 16:02] – [2. Task: Bond induced density differences] dpasserone | ||
---|---|---|---|
Line 1: | Line 1: | ||
====== Adsorption of acetylene on an intermetallic surface ====== | ====== Adsorption of acetylene on an intermetallic surface ====== | ||
+ | |||
+ | <note important> | ||
In this exercise you will compute the adsorption energy of acetylene on a intermetallic catalyst. | In this exercise you will compute the adsorption energy of acetylene on a intermetallic catalyst. | ||
- | This process is important during the production of polyethylene, | + | This process is important during the production of polyethylene, |
<note tip> | <note tip> | ||
Line 38: | Line 40: | ||
To process the cube files we are going to use the [[tools: | To process the cube files we are going to use the [[tools: | ||
< | < | ||
- | (aiida) max@qmobile: | + | (aiida) max@qmobile: |
- | (aiida) max@qmobile: | + | (aiida) max@qmobile: |
</ | </ | ||
Line 48: | Line 50: | ||
</ | </ | ||
- | You can visualize the resulting file '' | + | You can visualize the resulting file '' |
- | What you get should look similar to this: | + | < |
{{ dye_tio_bonding_density.png? | {{ dye_tio_bonding_density.png? | ||
+ | |||
+ | --> | ||
===== 3. Task: Bonding energies | ===== 3. Task: Bonding energies | ||
Compute the binding energy: | Compute the binding energy: |
exercises/2018_ethz_mmm/adsorption_2018.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1